XClib - libxc related fixes

This commit is contained in:
fabrizio22 2020-07-23 12:30:36 +02:00
parent 9e28b0eed3
commit 375fa70178
4 changed files with 5 additions and 4 deletions

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@ -183,7 +183,7 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
!
ALLOCATE( sigma(length) )
sigma(:) = g_in(:,1,1)**2 + g_in(:,2,1)**2 + g_in(:,3,1)**2
CALL dgcxc_unpol( length, r_in, sigma, vrrx, vsrx, vssx, vrrc, vsrc, vssc )
CALL dgcxc_unpol( length, r_in(:,1), sigma, vrrx(:,1), vsrx(:,1), vssx(:,1), vrrc(:,1), vsrc(:,1), vssc )
DEALLOCATE( sigma )
!
dvxc_rr(:,1,1) = e2 * (vrrx(:,1) + vrrc(:,1))

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@ -823,6 +823,9 @@ CONTAINS
dft_defined = .TRUE.
!
#if defined(__LIBXC)
iexch_qe = iexch ; icorr_qe = icorr
igcx_qe = igcx ; igcc_qe = igcc
imeta_qe = imeta
IF ( is_libxc(1) ) iexch_qe = 0
IF ( is_libxc(2) ) icorr_qe = 0
IF ( is_libxc(3) ) igcx_qe = 0

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@ -912,10 +912,9 @@ xctest.o : ../../Modules/funct.o
xctest.o : ../../Modules/io_global.o
xctest.o : ../../Modules/kind.o
xctest.o : ../../Modules/mp_global.o
xctest_qe_libxc.o : ../../Modules/correlation_lda_lsda.o
xctest_qe_libxc.o : ../../Modules/funct.o
xctest_qe_libxc.o : ../../Modules/kind.o
xctest_qe_libxc.o : ../../Modules/xc_gga_drivers.o
xctest_qe_libxc.o : ../../Modules/xc_lda_lsda_drivers.o
xctest_qe_libxc.o : ../../Modules/xc_mgga_drivers.o
xctest_qe_libxc.o : ../../Modules/kind.o

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@ -32,7 +32,6 @@ PROGRAM xctest_qe_libxc
USE funct, ONLY: set_dft_from_name, set_exx_fraction
USE funct, ONLY: get_iexch, get_icorr, get_igcx, get_igcc, &
get_meta, get_metac, reset_dft
USE corr_lda, ONLY: lyp, lsd_lyp
USE xc_lda_lsda, ONLY: xc
USE xc_gga, ONLY: xc_gcx
USE xc_mgga, ONLY: xc_metagcx